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JOURNALS // Numerical methods and programming // Archive

Num. Meth. Prog., 2011 Volume 12, Issue 4, Pages 397–408 (Mi vmp208)

Вычислительные методы и приложения

Calculation of the density of states and the thermal properties of polymer chains and stars on a lattice by the Monte Carlo method with the use of the Wang–Landau algorithm

I. A. Silantyeva, P. N. Vorontsov-Velyaminov

Saint Petersburg State University

Abstract: The Monte Carlo method with the use of the Wang–Landau algorithm is applied to study the lattice models of free polymer chains and 6-arm polymer stars. The ratio of self-avoiding walks among semi-phantom walks for the chains of length $N\leq 300$ and the stars with the total number $N\leq 720$ of segments is determined. The distribution over the number of monomers' contacts for chains and stars with the number $N=30, 72, 120$ of segments is obtained. Based on this distribution, the temperature dependences are found for the internal energy, the heat capacity, and the entropy.

Keywords: polymer star; Wang-Landau algorithm.

UDC: 536.756, 538.953, 519.245



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